(2S)-6-amino-2-[bis(carboxymethyl)amino]hexanoic acid; trifluoroacetic acid

• ChemBase ID: 132569
• Molecular Formular: C12H19F3N2O8
• Molecular Mass: 376.2830696
• Monoisotopic Mass: 376.10935024
• SMILES: C(CCN)C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCC[C@H](N(CC(=O)O)CC(=O)O)C(=O)O
• InChI: InChI=1S/C10H18N2O6.C2HF3O2/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16;3-2(4,5)1(6)7/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18);(H,6,7)/t7-;/m0./s1
• InChIKey: PKZCFUDHJJGMPN-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[bis(carboxymethyl)amino]hexanoic acid; trifluoroacetic acid
• IUPAC Traditional name: (2S)-6-amino-2-[bis(carboxymethyl)amino]hexanoic acid; trifluoroacetic acid
• Synonyms: N-(5-Amino-1-carboxypentyl)iminodiacetic acid; Nα,Nα-Bis(carboxymethyl)-L-lysine trifluoroacetate salt

Database IDs

• CAS Number: 160369-83-5
• PubChem SID: 162226846
• PubChem CID: 71308579

CALCULATED PROPERTIES

• Acid pKa: 3.1519098
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.0498934
• LogD (pH = 7.4): -9.058039
• Log P: -4.5778913
• Molar Refractivity: 60.048 cm^3
• Polarizability: 23.965641 Å^3
• Polar Surface Area: 141.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (TLC)